#------------------------------------------------------------------------------
#$Date: 2021-09-03 02:04:29 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268373 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/81/7708169.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7708169
loop_
_publ_author_name
'Zhu, Yun'
'Ehnbom, Andreas'
'Fiedler, Tobias'
'Shu, Yi'
'Bhuvanesh, Nattamai'
'Hall, Michael B.'
'Gladysz, John A.'
_publ_section_title
;
 Platinum(ii) alkyl complexes of chelating dibridgehead diphosphines
 P((CH2)n)3P (n = 14, 18, 22); facile cis/trans isomerizations
 interconverting gyroscope and parachute like adducts
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02321G
_journal_year                    2021
_chemical_formula_moiety         'C43 H87 I P2 Pt'
_chemical_formula_sum            'C43 H87 I P2 Pt'
_chemical_formula_weight         988.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-03-16
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2021-08-20 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.481(6)
_cell_length_b                   13.685(4)
_cell_length_c                   33.232(10)
_cell_measurement_reflns_used    991
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.33
_cell_measurement_theta_min      2.77
_cell_volume                     9314(5)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       'APEX-II (BRUKER-NONIUS, 2003)'
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'APEX II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0255
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            97076
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.336
_diffrn_source_current           40.0
_diffrn_source_power             1.6
_diffrn_source_voltage           40.0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.770
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0894 before and 0.0503 after correction.
The Ratio of minimum to maximum transmission is 0.6558.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             4048
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.037
_refine_diff_density_min         -1.132
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     426
_refine_ls_number_reflns         10629
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0369P)²+34.1551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8621
_reflns_number_total             10629
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02321g3.cif
_cod_data_source_block           pbca
_cod_database_code               7708169
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.660
_shelx_estimated_absorpt_t_min   0.227
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Pt1-C1 = Pt1-C1A
 2.1 with sigma of 0.01
 Pt1-I1 \\sim Pt1-I1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C1A) = Uanis(I1) = Uanis(I1A)
4. Others
 Sof(I1A)=Sof(C1A)=Sof(H1AC)=Sof(H1AB)=Sof(H1AA)=1-FVAR(1)
 Sof(I1)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
  C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B),
 C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B), C31(H31A,H31B),
  C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,H35B), C36(H36A,
 H36B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B),
 C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B)
5.b Me refined with riding coordinates:
 C1(H1A,H1B,H1C)
5.c Idealised Me refined as rotating group:
 C1A(H1AC,H1AB,H1AA)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.55947(2) 0.70116(2) 0.34542(2) 0.02183(6) Uani 1 1 d D . . . .
P1 P 0.58487(6) 0.83970(8) 0.38103(3) 0.0228(2) Uani 1 1 d . . . . .
P2 P 0.53478(5) 0.55541(8) 0.31428(3) 0.0234(2) Uani 1 1 d . . . . .
I1 I 0.44204(2) 0.76856(3) 0.32247(2) 0.02668(9) Uani 0.8565(8) 1 d D . P A 1
C1 C 0.6585(3) 0.6506(4) 0.35710(17) 0.02668(9) Uani 0.8565(8) 1 d D . P A 1
H1A H 0.664877 0.586347 0.344710 0.040 Uiso 0.8565(8) 1 calc R U P A 1
H1B H 0.689812 0.697151 0.345648 0.040 Uiso 0.8565(8) 1 calc R U P A 1
H1C H 0.665503 0.645671 0.386209 0.040 Uiso 0.8565(8) 1 calc R U P A 1
I1A I 0.67690(10) 0.63403(16) 0.36182(6) 0.02668(9) Uani 0.1435(8) 1 d D . P A
2
C1A C 0.4668(10) 0.757(3) 0.3249(11) 0.02668(9) Uani 0.1435(8) 1 d D . P A 2
H1AC H 0.467367 0.828833 0.326009 0.040 Uiso 0.1435(8) 1 calc R U P A 2
H1AB H 0.431841 0.732464 0.342282 0.040 Uiso 0.1435(8) 1 calc R U P A 2
H1AA H 0.459071 0.736009 0.297168 0.040 Uiso 0.1435(8) 1 calc R U P A 2
C2 C 0.6496(2) 0.9105(3) 0.35735(13) 0.0283(10) Uani 1 1 d . . . . .
H2A H 0.658511 0.969453 0.373732 0.034 Uiso 1 1 calc R U . . .
H2B H 0.690001 0.870916 0.356441 0.034 Uiso 1 1 calc R U . . .
C3 C 0.6310(2) 0.9416(4) 0.31449(14) 0.0314(10) Uani 1 1 d . . . . .
H3A H 0.608968 0.886298 0.300932 0.038 Uiso 1 1 calc R U . . .
H3B H 0.599542 0.996356 0.316013 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6889(2) 0.9730(4) 0.28934(14) 0.0356(11) Uani 1 1 d . . . . .
H4A H 0.721676 0.919862 0.289008 0.043 Uiso 1 1 calc R U . . .
H4B H 0.709385 1.031100 0.301836 0.043 Uiso 1 1 calc R U . . .
C5 C 0.6694(3) 0.9975(4) 0.24626(15) 0.0383(12) Uani 1 1 d . . . . .
H5A H 0.646348 0.940603 0.234568 0.046 Uiso 1 1 calc R U . . .
H5B H 0.638351 1.052927 0.246763 0.046 Uiso 1 1 calc R U . . .
C6 C 0.7263(3) 1.0239(4) 0.21914(16) 0.0404(12) Uani 1 1 d . . . . .
H6A H 0.747808 1.083009 0.230103 0.048 Uiso 1 1 calc R U . . .
H6B H 0.709022 1.040809 0.192206 0.048 Uiso 1 1 calc R U . . .
C7 C 0.7778(3) 0.9438(4) 0.21427(17) 0.0420(12) Uani 1 1 d . . . . .
H7A H 0.810685 0.966507 0.194551 0.050 Uiso 1 1 calc R U . . .
H7B H 0.800384 0.935259 0.240372 0.050 Uiso 1 1 calc R U . . .
C8 C 0.7527(3) 0.8442(4) 0.20061(16) 0.0410(12) Uani 1 1 d . . . . .
H8A H 0.789942 0.798338 0.199021 0.049 Uiso 1 1 calc R U . . .
H8B H 0.721999 0.818867 0.221133 0.049 Uiso 1 1 calc R U . . .
C9 C 0.7182(3) 0.8463(4) 0.16002(15) 0.0397(12) Uani 1 1 d . . . . .
H9A H 0.745594 0.883232 0.140759 0.048 Uiso 1 1 calc R U . . .
H9B H 0.676500 0.882241 0.163055 0.048 Uiso 1 1 calc R U . . .
C10 C 0.7037(3) 0.7458(5) 0.14218(17) 0.0481(14) Uani 1 1 d . . . . .
H10A H 0.683342 0.755092 0.115426 0.058 Uiso 1 1 calc R U . . .
H10B H 0.745643 0.711395 0.137958 0.058 Uiso 1 1 calc R U . . .
C11 C 0.6594(3) 0.6801(4) 0.16704(16) 0.0403(12) Uani 1 1 d . . . . .
H11A H 0.656103 0.615858 0.153506 0.048 Uiso 1 1 calc R U . . .
H11B H 0.680058 0.669283 0.193614 0.048 Uiso 1 1 calc R U . . .
C12 C 0.5915(2) 0.7194(4) 0.17356(14) 0.0323(10) Uani 1 1 d . . . . .
H12A H 0.572226 0.736934 0.147218 0.039 Uiso 1 1 calc R U . . .
H12B H 0.594092 0.779700 0.189972 0.039 Uiso 1 1 calc R U . . .
C13 C 0.5472(2) 0.6457(4) 0.19468(14) 0.0315(10) Uani 1 1 d . . . . .
H13A H 0.549388 0.582722 0.180108 0.038 Uiso 1 1 calc R U . . .
H13B H 0.501574 0.669386 0.193264 0.038 Uiso 1 1 calc R U . . .
C14 C 0.5652(2) 0.6285(4) 0.23879(13) 0.0288(10) Uani 1 1 d . . . . .
H14A H 0.607895 0.594704 0.240096 0.035 Uiso 1 1 calc R U . . .
H14B H 0.569953 0.692420 0.252451 0.035 Uiso 1 1 calc R U . . .
C15 C 0.5143(2) 0.5676(3) 0.26103(12) 0.0267(9) Uani 1 1 d . . . . .
H15A H 0.511618 0.501926 0.248661 0.032 Uiso 1 1 calc R U . . .
H15B H 0.470950 0.599088 0.258387 0.032 Uiso 1 1 calc R U . . .
C16 C 0.6158(2) 0.8125(3) 0.43136(13) 0.0255(9) Uani 1 1 d . . . . .
H16A H 0.654792 0.770189 0.429028 0.031 Uiso 1 1 calc R U . . .
H16B H 0.629289 0.874134 0.444511 0.031 Uiso 1 1 calc R U . . .
C17 C 0.5648(2) 0.7613(3) 0.45778(13) 0.0268(9) Uani 1 1 d . . . . .
H17A H 0.530007 0.808562 0.464712 0.032 Uiso 1 1 calc R U . . .
H17B H 0.544534 0.707617 0.442175 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5933(2) 0.7195(3) 0.49650(14) 0.0311(10) Uani 1 1 d . . . . .
H18A H 0.557063 0.694553 0.513323 0.037 Uiso 1 1 calc R U . . .
H18B H 0.614712 0.773042 0.511566 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6428(2) 0.6373(3) 0.49045(14) 0.0308(10) Uani 1 1 d . . . . .
H19A H 0.680217 0.663270 0.474930 0.037 Uiso 1 1 calc R U . . .
H19B H 0.659417 0.616884 0.517125 0.037 Uiso 1 1 calc R U . . .
C20 C 0.6166(2) 0.5480(4) 0.46889(15) 0.0316(10) Uani 1 1 d . . . . .
H20A H 0.599513 0.568089 0.442274 0.038 Uiso 1 1 calc R U . . .
H20B H 0.579645 0.520957 0.484562 0.038 Uiso 1 1 calc R U . . .
C21 C 0.6672(2) 0.4684(3) 0.46288(14) 0.0314(10) Uani 1 1 d . . . . .
H21A H 0.683761 0.447221 0.489486 0.038 Uiso 1 1 calc R U . . .
H21B H 0.704497 0.495441 0.447534 0.038 Uiso 1 1 calc R U . . .
C22 C 0.6404(2) 0.3801(4) 0.44064(15) 0.0331(10) Uani 1 1 d . . . . .
H22A H 0.621119 0.402281 0.414893 0.040 Uiso 1 1 calc R U . . .
H22B H 0.604915 0.350886 0.456905 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6911(2) 0.3016(4) 0.43177(16) 0.0354(11) Uani 1 1 d . . . . .
H23A H 0.724785 0.329448 0.413766 0.042 Uiso 1 1 calc R U . . .
H23B H 0.712811 0.283166 0.457285 0.042 Uiso 1 1 calc R U . . .
C24 C 0.6636(3) 0.2098(4) 0.41234(16) 0.0405(12) Uani 1 1 d . . . . .
H24A H 0.633409 0.178198 0.431639 0.049 Uiso 1 1 calc R U . . .
H24B H 0.700037 0.163744 0.407417 0.049 Uiso 1 1 calc R U . . .
C25 C 0.6273(3) 0.2259(4) 0.37275(15) 0.0357(11) Uani 1 1 d . . . . .
H25A H 0.589670 0.269639 0.377854 0.043 Uiso 1 1 calc R U . . .
H25B H 0.609714 0.162396 0.363451 0.043 Uiso 1 1 calc R U . . .
C26 C 0.6686(3) 0.2699(4) 0.33904(15) 0.0358(11) Uani 1 1 d . . . . .
H26A H 0.685731 0.333927 0.348093 0.043 Uiso 1 1 calc R U . . .
H26B H 0.706519 0.226650 0.334029 0.043 Uiso 1 1 calc R U . . .
C27 C 0.6317(3) 0.2843(4) 0.29963(15) 0.0361(11) Uani 1 1 d . . . . .
H27A H 0.613900 0.220427 0.290995 0.043 Uiso 1 1 calc R U . . .
H27B H 0.663037 0.306046 0.278797 0.043 Uiso 1 1 calc R U . . .
C28 C 0.5757(2) 0.3579(3) 0.30145(14) 0.0320(10) Uani 1 1 d . . . . .
H28A H 0.555702 0.363386 0.274407 0.038 Uiso 1 1 calc R U . . .
H28B H 0.541807 0.333040 0.320087 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5972(2) 0.4593(3) 0.31535(13) 0.0264(9) Uani 1 1 d . . . . .
H29A H 0.634122 0.480399 0.298242 0.032 Uiso 1 1 calc R U . . .
H29B H 0.613720 0.453693 0.343242 0.032 Uiso 1 1 calc R U . . .
C30 C 0.5195(2) 0.9284(3) 0.38973(13) 0.0277(10) Uani 1 1 d . . . . .
H30A H 0.507415 0.957869 0.363556 0.033 Uiso 1 1 calc R U . . .
H30B H 0.480741 0.892825 0.399859 0.033 Uiso 1 1 calc R U . . .
C31 C 0.5350(2) 1.0107(3) 0.41905(14) 0.0314(10) Uani 1 1 d . . . . .
H31A H 0.577297 1.040604 0.411550 0.038 Uiso 1 1 calc R U . . .
H31B H 0.539574 0.983156 0.446464 0.038 Uiso 1 1 calc R U . . .
C32 C 0.4822(3) 1.0898(4) 0.41946(15) 0.0374(12) Uani 1 1 d . . . . .
H32A H 0.494244 1.139751 0.439683 0.045 Uiso 1 1 calc R U . . .
H32B H 0.481490 1.122109 0.392818 0.045 Uiso 1 1 calc R U . . .
C33 C 0.4139(3) 1.0527(4) 0.42889(14) 0.0383(12) Uani 1 1 d . . . . .
H33A H 0.382606 1.107362 0.425881 0.046 Uiso 1 1 calc R U . . .
H33B H 0.402006 1.001888 0.408997 0.046 Uiso 1 1 calc R U . . .
C34 C 0.4072(3) 1.0103(4) 0.47084(14) 0.0370(11) Uani 1 1 d . . . . .
H34A H 0.418180 1.061845 0.490627 0.044 Uiso 1 1 calc R U . . .
H34B H 0.439512 0.957125 0.473989 0.044 Uiso 1 1 calc R U . . .
C35 C 0.3398(3) 0.9701(4) 0.48092(18) 0.0485(14) Uani 1 1 d . . . . .
H35A H 0.339357 0.950426 0.509581 0.058 Uiso 1 1 calc R U . . .
H35B H 0.307384 1.023229 0.477605 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3184(3) 0.8834(4) 0.45557(19) 0.0474(14) Uani 1 1 d . . . . .
H36A H 0.314128 0.904770 0.427228 0.057 Uiso 1 1 calc R U . . .
H36B H 0.274746 0.861786 0.464799 0.057 Uiso 1 1 calc R U . . .
C37 C 0.3652(2) 0.7968(4) 0.45742(15) 0.0366(11) Uani 1 1 d . . . . .
H37A H 0.407748 0.816915 0.445942 0.044 Uiso 1 1 calc R U . . .
H37B H 0.372526 0.779278 0.485967 0.044 Uiso 1 1 calc R U . . .
C38 C 0.3410(2) 0.7066(4) 0.43496(16) 0.0381(12) Uani 1 1 d . . . . .
H38A H 0.301970 0.680820 0.448908 0.046 Uiso 1 1 calc R U . . .
H38B H 0.327607 0.726230 0.407506 0.046 Uiso 1 1 calc R U . . .
C39 C 0.3912(2) 0.6260(4) 0.43175(14) 0.0347(11) Uani 1 1 d . . . . .
H39A H 0.405693 0.607861 0.459164 0.042 Uiso 1 1 calc R U . . .
H39B H 0.429649 0.651113 0.416991 0.042 Uiso 1 1 calc R U . . .
C40 C 0.3663(2) 0.5351(4) 0.41058(14) 0.0345(11) Uani 1 1 d . . . . .
H40A H 0.351750 0.553408 0.383202 0.041 Uiso 1 1 calc R U . . .
H40B H 0.327789 0.510197 0.425347 0.041 Uiso 1 1 calc R U . . .
C41 C 0.4162(2) 0.4530(4) 0.40707(14) 0.0344(11) Uani 1 1 d . . . . .
H41A H 0.394535 0.395570 0.394791 0.041 Uiso 1 1 calc R U . . .
H41B H 0.430129 0.433974 0.434502 0.041 Uiso 1 1 calc R U . . .
C42 C 0.4770(2) 0.4773(4) 0.38238(13) 0.0296(10) Uani 1 1 d . . . . .
H42A H 0.507574 0.421407 0.383950 0.036 Uiso 1 1 calc R U . . .
H42B H 0.498867 0.534447 0.394691 0.036 Uiso 1 1 calc R U . . .
C43 C 0.4636(2) 0.4999(4) 0.33789(13) 0.0286(10) Uani 1 1 d . . . . .
H43A H 0.425930 0.544954 0.335761 0.034 Uiso 1 1 calc R U . . .
H43B H 0.452284 0.438737 0.323592 0.034 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7033 8.3905 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pt1 P2 175.55(4) . . ?
P1 Pt1 I1 93.77(3) . . ?
P1 Pt1 I1A 88.54(6) . . ?
P2 Pt1 I1 88.46(3) . . ?
P2 Pt1 I1A 89.51(6) . . ?
C1 Pt1 P1 87.66(16) . . ?
C1 Pt1 P2 90.56(16) . . ?
C1 Pt1 I1 173.42(16) . . ?
C1A Pt1 P1 93.9(11) . . ?
C1A Pt1 P2 88.5(11) . . ?
C1A Pt1 I1A 173.5(11) . . ?
C2 P1 Pt1 112.46(16) . . ?
C2 P1 C16 104.6(2) . . ?
C2 P1 C30 104.3(2) . . ?
C16 P1 Pt1 112.46(15) . . ?
C16 P1 C30 104.1(2) . . ?
C30 P1 Pt1 117.62(16) . . ?
C15 P2 Pt1 114.00(15) . . ?
C15 P2 C29 104.2(2) . . ?
C29 P2 Pt1 117.36(15) . . ?
C43 P2 Pt1 110.08(16) . . ?
C43 P2 C15 105.7(2) . . ?
C43 P2 C29 104.5(2) . . ?
Pt1 C1 H1A 109.5 . . ?
Pt1 C1 H1B 109.5 . . ?
Pt1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pt1 C1A H1AC 109.5 . . ?
Pt1 C1A H1AB 109.5 . . ?
Pt1 C1A H1AA 109.5 . . ?
H1AC C1A H1AB 109.5 . . ?
H1AC C1A H1AA 109.5 . . ?
H1AB C1A H1AA 109.5 . . ?
P1 C2 H2A 109.3 . . ?
P1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 C2 P1 111.6(3) . . ?
C3 C2 H2A 109.3 . . ?
C3 C2 H2B 109.3 . . ?
C2 C3 H3A 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 C2 113.4(4) . . ?
C4 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C3 C4 C5 112.1(4) . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 108.7 . . ?
C4 C5 H5B 108.7 . . ?
H5A C5 H5B 107.6 . . ?
C6 C5 C4 114.2(4) . . ?
C6 C5 H5A 108.7 . . ?
C6 C5 H5B 108.7 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C5 C6 C7 114.9(4) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
C8 C7 C6 116.1(5) . . ?
C8 C7 H7A 108.3 . . ?
C8 C7 H7B 108.3 . . ?
C7 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C7 113.8(5) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C8 C9 H9A 108.6 . . ?
C8 C9 H9B 108.6 . . ?
C8 C9 C10 114.6(5) . . ?
H9A C9 H9B 107.6 . . ?
C10 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
C9 C10 H10A 108.3 . . ?
C9 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C11 C10 C9 115.9(5) . . ?
C11 C10 H10A 108.3 . . ?
C11 C10 H10B 108.3 . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C12 C11 C10 114.6(5) . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C11 C12 H12A 109.2 . . ?
C11 C12 H12B 109.2 . . ?
C11 C12 C13 112.3(4) . . ?
H12A C12 H12B 107.9 . . ?
C13 C12 H12A 109.2 . . ?
C13 C12 H12B 109.2 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C12 C13 C14 113.5(4) . . ?
H13A C13 H13B 107.7 . . ?
C14 C13 H13A 108.9 . . ?
C14 C13 H13B 108.9 . . ?
C13 C14 H14A 109.1 . . ?
C13 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 C13 112.5(4) . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
P2 C15 H15A 109.4 . . ?
P2 C15 H15B 109.4 . . ?
C14 C15 P2 111.2(3) . . ?
C14 C15 H15A 109.4 . . ?
C14 C15 H15B 109.4 . . ?
H15A C15 H15B 108.0 . . ?
P1 C16 H16A 109.1 . . ?
P1 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
C17 C16 P1 112.5(3) . . ?
C17 C16 H16A 109.1 . . ?
C17 C16 H16B 109.1 . . ?
C16 C17 H17A 108.9 . . ?
C16 C17 H17B 108.9 . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 C16 113.2(4) . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
C17 C18 C19 114.8(4) . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C18 C19 H19A 108.5 . . ?
C18 C19 H19B 108.5 . . ?
H19A C19 H19B 107.5 . . ?
C20 C19 C18 114.9(4) . . ?
C20 C19 H19A 108.5 . . ?
C20 C19 H19B 108.5 . . ?
C19 C20 H20A 108.9 . . ?
C19 C20 H20B 108.9 . . ?
C19 C20 C21 113.5(4) . . ?
H20A C20 H20B 107.7 . . ?
C21 C20 H20A 108.9 . . ?
C21 C20 H20B 108.9 . . ?
C20 C21 H21A 109.0 . . ?
C20 C21 H21B 109.0 . . ?
C20 C21 C22 112.8(4) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
C21 C22 H22A 108.7 . . ?
C21 C22 H22B 108.7 . . ?
C21 C22 C23 114.1(4) . . ?
H22A C22 H22B 107.6 . . ?
C23 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C22 C23 H23A 108.7 . . ?
C22 C23 H23B 108.7 . . ?
H23A C23 H23B 107.6 . . ?
C24 C23 C22 114.4(4) . . ?
C24 C23 H23A 108.7 . . ?
C24 C23 H23B 108.7 . . ?
C23 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
C23 C24 C25 115.2(4) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C24 C25 H25A 108.6 . . ?
C24 C25 H25B 108.6 . . ?
C24 C25 C26 114.7(4) . . ?
H25A C25 H25B 107.6 . . ?
C26 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.9(4) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C26 C27 H27A 108.5 . . ?
C26 C27 H27B 108.5 . . ?
C26 C27 C28 115.1(4) . . ?
H27A C27 H27B 107.5 . . ?
C28 C27 H27A 108.5 . . ?
C28 C27 H27B 108.5 . . ?
C27 C28 H28A 108.9 . . ?
C27 C28 H28B 108.9 . . ?
H28A C28 H28B 107.8 . . ?
C29 C28 C27 113.2(4) . . ?
C29 C28 H28A 108.9 . . ?
C29 C28 H28B 108.9 . . ?
P2 C29 H29A 108.2 . . ?
P2 C29 H29B 108.2 . . ?
C28 C29 P2 116.4(3) . . ?
C28 C29 H29A 108.2 . . ?
C28 C29 H29B 108.2 . . ?
H29A C29 H29B 107.3 . . ?
P1 C30 H30A 108.3 . . ?
P1 C30 H30B 108.3 . . ?
H30A C30 H30B 107.4 . . ?
C31 C30 P1 116.0(3) . . ?
C31 C30 H30A 108.3 . . ?
C31 C30 H30B 108.3 . . ?
C30 C31 H31A 109.1 . . ?
C30 C31 H31B 109.1 . . ?
C30 C31 C32 112.4(4) . . ?
H31A C31 H31B 107.9 . . ?
C32 C31 H31A 109.1 . . ?
C32 C31 H31B 109.1 . . ?
C31 C32 H32A 108.6 . . ?
C31 C32 H32B 108.6 . . ?
H32A C32 H32B 107.6 . . ?
C33 C32 C31 114.6(4) . . ?
C33 C32 H32A 108.6 . . ?
C33 C32 H32B 108.6 . . ?
C32 C33 H33A 108.8 . . ?
C32 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C34 C33 C32 113.6(4) . . ?
C34 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C33 C34 H34A 108.5 . . ?
C33 C34 H34B 108.5 . . ?
C33 C34 C35 115.0(5) . . ?
H34A C34 H34B 107.5 . . ?
C35 C34 H34A 108.5 . . ?
C35 C34 H34B 108.5 . . ?
C34 C35 H35A 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
C36 C35 C34 114.9(5) . . ?
C36 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C35 C36 H36A 108.8 . . ?
C35 C36 H36B 108.8 . . ?
C35 C36 C37 113.8(5) . . ?
H36A C36 H36B 107.7 . . ?
C37 C36 H36A 108.8 . . ?
C37 C36 H36B 108.8 . . ?
C36 C37 H37A 108.8 . . ?
C36 C37 H37B 108.8 . . ?
H37A C37 H37B 107.7 . . ?
C38 C37 C36 113.9(4) . . ?
C38 C37 H37A 108.8 . . ?
C38 C37 H37B 108.8 . . ?
C37 C38 H38A 108.8 . . ?
C37 C38 H38B 108.8 . . ?
H38A C38 H38B 107.7 . . ?
C39 C38 C37 113.9(4) . . ?
C39 C38 H38A 108.8 . . ?
C39 C38 H38B 108.8 . . ?
C38 C39 H39A 108.8 . . ?
C38 C39 H39B 108.8 . . ?
C38 C39 C40 113.8(4) . . ?
H39A C39 H39B 107.7 . . ?
C40 C39 H39A 108.8 . . ?
C40 C39 H39B 108.8 . . ?
C39 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
C39 C40 C41 114.6(4) . . ?
H40A C40 H40B 107.6 . . ?
C41 C40 H40A 108.6 . . ?
C41 C40 H40B 108.6 . . ?
C40 C41 H41A 108.5 . . ?
C40 C41 H41B 108.5 . . ?
C40 C41 C42 115.3(4) . . ?
H41A C41 H41B 107.5 . . ?
C42 C41 H41A 108.5 . . ?
C42 C41 H41B 108.5 . . ?
C41 C42 H42A 108.6 . . ?
C41 C42 H42B 108.6 . . ?
C41 C42 C43 114.6(4) . . ?
H42A C42 H42B 107.6 . . ?
C43 C42 H42A 108.6 . . ?
C43 C42 H42B 108.6 . . ?
P2 C43 H43A 109.5 . . ?
P2 C43 H43B 109.5 . . ?
C42 C43 P2 110.8(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 P1 2.2946(12) . ?
Pt1 P2 2.3032(13) . ?
Pt1 I1 2.6864(8) . ?
Pt1 C1 2.179(5) . ?
Pt1 I1A 2.632(2) . ?
Pt1 C1A 2.158(10) . ?
P1 C2 1.821(5) . ?
P1 C16 1.827(4) . ?
P1 C30 1.831(5) . ?
P2 C15 1.826(4) . ?
P2 C29 1.834(5) . ?
P2 C43 1.821(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1A H1AC 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AA 0.9800 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.534(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.512(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.524(7) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.517(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.530(7) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.523(7) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.528(8) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.520(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.507(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.528(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.530(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.527(6) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.533(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.525(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.527(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.515(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.518(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.519(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.523(7) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.520(7) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.528(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.528(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.525(7) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.527(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.527(6) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.522(6) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.530(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.521(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.516(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.523(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.520(8) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.526(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.525(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.511(7) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.517(7) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.522(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.528(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.536(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pt1 P1 C2 C3 58.7(4) . . . . ?
Pt1 P1 C16 C17 -63.4(3) . . . . ?
Pt1 P1 C30 C31 170.3(3) . . . . ?
Pt1 P2 C15 C14 49.6(4) . . . . ?
Pt1 P2 C29 C28 169.3(3) . . . . ?
Pt1 P2 C43 C42 -61.4(4) . . . . ?
P1 C2 C3 C4 -162.6(4) . . . . ?
P1 C16 C17 C18 168.3(3) . . . . ?
P1 C30 C31 C32 170.9(3) . . . . ?
C2 P1 C16 C17 174.3(3) . . . . ?
C2 P1 C30 C31 -64.3(4) . . . . ?
C2 C3 C4 C5 176.5(4) . . . . ?
C3 C4 C5 C6 -176.7(4) . . . . ?
C4 C5 C6 C7 60.2(6) . . . . ?
C5 C6 C7 C8 53.9(7) . . . . ?
C6 C7 C8 C9 59.6(6) . . . . ?
C7 C8 C9 C10 169.4(4) . . . . ?
C8 C9 C10 C11 60.8(7) . . . . ?
C9 C10 C11 C12 62.3(7) . . . . ?
C10 C11 C12 C13 173.7(5) . . . . ?
C11 C12 C13 C14 70.0(6) . . . . ?
C12 C13 C14 C15 170.9(4) . . . . ?
C13 C14 C15 P2 -176.3(3) . . . . ?
C15 P2 C29 C28 -63.7(4) . . . . ?
C15 P2 C43 C42 175.0(3) . . . . ?
C16 P1 C2 C3 -179.0(3) . . . . ?
C16 P1 C30 C31 45.2(4) . . . . ?
C16 C17 C18 C19 -64.8(5) . . . . ?
C17 C18 C19 C20 -60.2(5) . . . . ?
C18 C19 C20 C21 179.2(4) . . . . ?
C19 C20 C21 C22 -179.1(4) . . . . ?
C20 C21 C22 C23 176.3(4) . . . . ?
C21 C22 C23 C24 175.6(4) . . . . ?
C22 C23 C24 C25 57.4(6) . . . . ?
C23 C24 C25 C26 61.0(6) . . . . ?
C24 C25 C26 C27 179.3(4) . . . . ?
C25 C26 C27 C28 64.4(6) . . . . ?
C26 C27 C28 C29 57.1(6) . . . . ?
C27 C28 C29 P2 174.8(3) . . . . ?
C29 P2 C15 C14 -79.6(4) . . . . ?
C29 P2 C43 C42 65.4(4) . . . . ?
C30 P1 C2 C3 -69.9(4) . . . . ?
C30 P1 C16 C17 65.0(4) . . . . ?
C30 C31 C32 C33 56.4(5) . . . . ?
C31 C32 C33 C34 64.0(6) . . . . ?
C32 C33 C34 C35 -178.5(4) . . . . ?
C33 C34 C35 C36 63.8(6) . . . . ?
C34 C35 C36 C37 57.2(7) . . . . ?
C35 C36 C37 C38 175.0(5) . . . . ?
C36 C37 C38 C39 171.8(5) . . . . ?
C37 C38 C39 C40 178.1(4) . . . . ?
C38 C39 C40 C41 -180.0(4) . . . . ?
C39 C40 C41 C42 -62.4(6) . . . . ?
C40 C41 C42 C43 -63.1(6) . . . . ?
C41 C42 C43 P2 166.5(3) . . . . ?
C43 P2 C15 C14 170.6(3) . . . . ?
C43 P2 C29 C28 47.1(4) . . . . ?
